dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C14H16O4S6 — CID 100978639

IUPACdimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCSC1=C(SCC)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C14H16O4S6/c1-5-19-11-12(20-6-2)24-14(23-11)13-21-7(9(15)17-3)8(22-13)10(16)18-4/h5-6H2,1-4H3
InChIKeyDDGZBUZTYZFAQO-UHFFFAOYSA-N
MW440.68 g/mol
LogP5.26
Rot. Bonds6

About dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 100978639) has the molecular formula C14H16O4S6 and a molecular weight of 440.68 g/mol. Its IUPAC name is dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID100978639
Molecular FormulaC14H16O4S6
Molecular Weight440.68 g/mol
Exact Mass439.94
IUPAC Namedimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCSC1=C(SCC)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C14H16O4S6/c1-5-19-11-12(20-6-2)24-14(23-11)13-21-7(9(15)17-3)8(22-13)10(16)18-4/h5-6H2,1-4H3
InChIKeyDDGZBUZTYZFAQO-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl 2-[2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 394305
4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
CID 10741581
Dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11069623
4,5-Dicarbomethoxy-1,3-dithiole
CID 12485891
Dimethyl 2-methylidene-1,3-dithiole-4,5-dicarboxylate
CID 10657202
Methyl 4-[(4-methoxycarbonyl-2,5-dihydrothiophen-3-yl)disulfanyl]-2,5-dihydrothiophene-3-carboxylate
CID 12593669
Dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 10619673
Dimethyl 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11015141
2,3-Dimethyl-6-methoxycarbonyltetrathiafulvalene
CID 12947983
dimethyl 2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 14289909
Dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101022851
2,3-Bis(ethoxycarbonyl)tetrathiafulvalene
CID 589890

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 100978639) is dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCSC1=C(SCC)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is DDGZBUZTYZFAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S6/c1-5-19-11-12(20-6-2)24-14(23-11)13-21-7(9(15)17-3)8(22-13)10(16)18-4/h5-6H2,1-4H3.
What are the key properties of dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 440.68 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 100978639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).